Materials Data on Na7Ga13 by Materials Project

Abstract

Ga13Na7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are eight inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.14–3.43 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to ten Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.21–3.35 Å. In the third Na site, Na is bonded in a 12-coordinate geometry to twelve Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.08–3.22 Å. In the fourth Na site, Na is bonded in a 12-coordinate geometry to twelve Ga atoms. There are a spread of Na–Ga bond distances ranging from 2.99–3.32 Å. In the fifth Na site, Na is bonded in a 12-coordinate geometry to twelve Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.09–3.21 Å. In the sixth Na site, Na is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.11–3.31 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Na–Ga bond lengths are 3.09 Å. In the eighth Na site, Na is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Na–Ga bond distances ranging from 3.12–3.39 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Na and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–2.71 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Na and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–2.95 Å. In the third Ga site, Ga is bonded in a distorted q6 geometry to five Na and six Ga atoms. There are one shorter (2.70 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to seven Na and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.89 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to five Na and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.87 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to six Na and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.86 Å. In the seventh Ga site, Ga is bonded in a distorted q6 geometry to five Na and six Ga atoms. There are one shorter (2.63 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a distorted q6 geometry to five Na and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.77 Å. In the ninth Ga site, Ga is bonded in a 11-coordinate geometry to five Na and six Ga atoms. In the tenth Ga site, Ga is bonded in a 9-coordinate geometry to five Na and four Ga atoms.